N-[5-[[4-[4-[[2-(4-chlorophenyl)-4-methylphenyl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]phenyl]methanimine oxide

C44H49ClN6O4S2 — CID 130438394

IUPACN-[5-[[4-[4-[[2-(4-chlorophenyl)-4-methylphenyl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]phenyl]methanimine oxide
SMILESC=[N+]([O-])c1cc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccc(C)cc4-c4ccc(Cl)cc4)CC3)cc2)ccc1N[C@H](CCN(C)C)CSc1ccccc1
InChIInChI=1S/C44H49ClN6O4S2/c1-32-10-11-35(41(28-32)33-12-16-36(45)17-13-33)30-50-24-26-51(27-25-50)38-18-14-34(15-19-38)44(52)47-57(54,55)40-20-21-42(43(29-40)49(4)53)46-37(22-23-48(2)3)31-56-39-8-6-5-7-9-39/h5-21,28-29,37,46H,4,22-27,30-31H2,1-3H3,(H,47,52)/t37-/m1/s1
InChIKeyAHYOFDTYLMVSMW-DIPNUNPCSA-N
MW825.50 g/mol
LogP8.12
Rot. Bonds16

About N-[5-[[4-[4-[[2-(4-chlorophenyl)-4-methylphenyl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]phenyl]methanimine oxide

N-[5-[[4-[4-[[2-(4-chlorophenyl)-4-methylphenyl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]phenyl]methanimine oxide (PubChem CID 130438394) has the molecular formula C44H49ClN6O4S2 and a molecular weight of 825.50 g/mol. Its IUPAC name is N-[5-[[4-[4-[[2-(4-chlorophenyl)-4-methylphenyl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]phenyl]methanimine oxide.

Molecular Properties

Compound NameN-[5-[[4-[4-[[2-(4-chlorophenyl)-4-methylphenyl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]phenyl]methanimine oxide
PubChem CID130438394
Molecular FormulaC44H49ClN6O4S2
Molecular Weight825.50 g/mol
Exact Mass824.29
IUPAC NameN-[5-[[4-[4-[[2-(4-chlorophenyl)-4-methylphenyl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]phenyl]methanimine oxide
SMILESC=[N+]([O-])c1cc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccc(C)cc4-c4ccc(Cl)cc4)CC3)cc2)ccc1N[C@H](CCN(C)C)CSc1ccccc1
InChIInChI=1S/C44H49ClN6O4S2/c1-32-10-11-35(41(28-32)33-12-16-36(45)17-13-33)30-50-24-26-51(27-25-50)38-18-14-34(15-19-38)44(52)47-57(54,55)40-20-21-42(43(29-40)49(4)53)46-37(22-23-48(2)3)31-56-39-8-6-5-7-9-39/h5-21,28-29,37,46H,4,22-27,30-31H2,1-3H3,(H,47,52)/t37-/m1/s1
InChIKeyAHYOFDTYLMVSMW-DIPNUNPCSA-N
XLogP8.12
TPSA111.06 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.50
LogP ≤ 58.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide
CID 46228957
4-[4-[[3-(4-chlorophenyl)-4-pyridinyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide
CID 67069421
4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-4-ethylphenyl]sulfonylbenzamide
CID 131976435
4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[4-[methyl(propan-2-yl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide
CID 77220669
4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[2-hydroxyethyl(methyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide
CID 67069329
5-[[4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]benzenesulfonyl fluoride
CID 131976395
N-[4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[4-[[2-(4-methylsulfonylphenyl)phenyl]methyl]piperazin-1-yl]benzamide
CID 52941663
4-[4-[[2-(4-aminophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide
CID 163288307
4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[[2-(hydroxyamino)-2-oxoethyl]-methylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide
CID 25224676
4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-1-[2-(dimethylamino)ethoxy]-3-phenylsulfanylpropan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide
CID 54575125
4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-dimethylarsanyl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide
CID 87692795
4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[4-[[5-(hydroxyamino)-5-oxopentyl]-methylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide
CID 74434444

Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-[4-[[2-(4-chlorophenyl)-4-methylphenyl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]phenyl]methanimine oxide?
The IUPAC name of N-[5-[[4-[4-[[2-(4-chlorophenyl)-4-methylphenyl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]phenyl]methanimine oxide (CID 130438394) is N-[5-[[4-[4-[[2-(4-chlorophenyl)-4-methylphenyl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]phenyl]methanimine oxide.
What is the SMILES notation for N-[5-[[4-[4-[[2-(4-chlorophenyl)-4-methylphenyl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]phenyl]methanimine oxide?
The canonical SMILES for N-[5-[[4-[4-[[2-(4-chlorophenyl)-4-methylphenyl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]phenyl]methanimine oxide is C=[N+]([O-])c1cc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccc(C)cc4-c4ccc(Cl)cc4)CC3)cc2)ccc1N[C@H](CCN(C)C)CSc1ccccc1.
What is the InChIKey of N-[5-[[4-[4-[[2-(4-chlorophenyl)-4-methylphenyl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]phenyl]methanimine oxide?
The InChIKey is AHYOFDTYLMVSMW-DIPNUNPCSA-N. The full InChI is InChI=1S/C44H49ClN6O4S2/c1-32-10-11-35(41(28-32)33-12-16-36(45)17-13-33)30-50-24-26-51(27-25-50)38-18-14-34(15-19-38)44(52)47-57(54,55)40-20-21-42(43(29-40)49(4)53)46-37(22-23-48(2)3)31-56-39-8-6-5-7-9-39/h5-21,28-29,37,46H,4,22-27,30-31H2,1-3H3,(H,47,52)/t37-/m1/s1.
What are the key properties of N-[5-[[4-[4-[[2-(4-chlorophenyl)-4-methylphenyl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]phenyl]methanimine oxide?
N-[5-[[4-[4-[[2-(4-chlorophenyl)-4-methylphenyl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]phenyl]methanimine oxide has a molecular weight of 825.50 g/mol, XLogP of 8.12, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[4-[4-[[2-(4-chlorophenyl)-4-methylphenyl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]phenyl]methanimine oxide is sourced from PubChem (CID 130438394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).